gamma-_SiW12O40__4-_B3LYP_no_TZP_no

Title:	gamma-_SiW12O40__4-_B3LYP_no_TZP_no
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312939
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	O40SiW12
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(2V)

ATOM INFO

Atomic coordinates [Å] (optimized)

53
gamma-_SiW12O40__4-_B3LYP_no_TZP_no
W	1.525527	-0.000000	3.547368
W	2.975312	1.687819	0.892846
W	0.000000	3.568416	-0.181953
W	1.696287	1.895098	-2.552081
W	-1.525527	0.000000	3.547368
W	-2.975312	1.687819	0.892846
W	-2.975312	-1.687819	0.892846
W	2.975312	-1.687819	0.892846
W	-0.000000	-3.568416	-0.181953
W	1.696287	-1.895098	-2.552081
W	-1.696287	-1.895098	-2.552081
W	-1.696287	1.895098	-2.552081
O	-0.000000	1.207366	3.498261
O	0.000000	-1.207366	3.498261
O	1.773718	-0.000000	-2.863075
O	-1.773718	0.000000	-2.863075
O	1.436166	-2.895464	0.873860
O	-1.436166	-2.895464	0.873860
O	-1.436166	2.895464	0.873860
O	1.436166	2.895464	0.873860
O	2.848383	-1.609064	-1.001423
O	2.848383	1.609064	-1.001423
O	-2.848383	-1.609064	-1.001423
O	-2.848383	1.609064	-1.001423
O	0.000000	-2.006705	-3.477605
O	-0.000000	2.006705	-3.477605
O	2.613144	-1.365741	2.794305
O	-2.613144	-1.365741	2.794305
O	-2.613144	1.365741	2.794305
O	2.613144	1.365741	2.794305
O	3.919580	0.000000	0.902982
O	-3.919580	-0.000000	0.902982
O	-1.268677	-3.538486	-1.674629
O	1.268677	-3.538486	-1.674629
O	-1.268677	3.538486	-1.674629
O	1.268677	3.538486	-1.674629
O	-2.007781	0.000000	5.199180
O	2.007781	-0.000000	5.199180
O	2.786943	2.465917	-3.753180
O	-2.786943	-2.465917	-3.753180
O	-2.786943	2.465917	-3.753180
O	2.786943	-2.465917	-3.753180
O	4.288750	-2.780434	1.083849
O	-4.288750	-2.780434	1.083849
O	-4.288750	2.780434	1.083849
O	4.288750	2.780434	1.083849
O	0.000000	-5.241066	0.220109
O	-0.000000	5.241066	0.220109
O	-0.000000	-1.339877	-0.978161
O	0.000000	1.339877	-0.978161
O	-1.349273	-0.000000	0.915181
O	1.349273	0.000000	0.915181
Si	0.000000	0.000000	-0.010277

MOLECULAR INFO

Charge:	-4
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-433.649252	eV
Kinetic Energy	600.377920	eV
Coulomb (Steric+OrbInt) Energy	-187.410288	eV
XC Energy	-522.238361	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-542.919981	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000731647968
Orthogonalized Fragments:	0.00529671467978
SCF:	0.00487328960713

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-0.00000000	-0.00000000	-0.45969649	0.459696

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
4.49391058	-0.00000000	-0.00000000	3.32375875	0.00000000	-7.81766933

Timing

Factor
Cpu	58906.60709900
System	1692.88975200
Elapsed	61044.14961886

Input file

Report data

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